data_171
# 
_chem_comp.id                                    171 
_chem_comp.name                                  "2-PHENYLAMINO-ETHANESULFONIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H11 N O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-04-05 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        201.243 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     171 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1SXG 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
171 "C3'" "C3'" C 0 1 Y N N 19.828 24.232 -4.388 -3.683 1.502  -0.002 "C3'" 171 1  
171 "C2'" "C2'" C 0 1 Y N N 21.210 24.244 -4.008 -2.411 0.965  0.004  "C2'" 171 2  
171 "C1'" "C1'" C 0 1 Y N N 21.621 24.612 -2.700 -2.241 -0.414 0.000  "C1'" 171 3  
171 "C6'" "C6'" C 0 1 Y N N 20.637 24.968 -1.731 -3.353 -1.247 0.000  "C6'" 171 4  
171 N     N     N 0 1 N N N 22.944 24.605 -2.378 -0.956 -0.961 0.000  N     171 5  
171 C1    C1    C 0 1 N N N 23.398 23.221 -2.407 0.215  -0.081 0.000  C1    171 6  
171 C2    C2    C 0 1 N N N 24.830 22.767 -2.061 1.489  -0.927 0.001  C2    171 7  
171 S     S     S 0 1 N N N 24.549 21.115 -2.298 2.939  0.163  0.000  S     171 8  
171 O1    O1    O 0 1 N N N 25.761 20.323 -1.964 3.090  0.833  -1.244 O1    171 9  
171 O2    O2    O 0 1 N N N 23.358 20.765 -1.497 3.089  0.836  1.243  O2    171 10 
171 O3    O3    O 0 1 N N N 24.211 20.888 -3.754 4.107  -0.813 0.001  O3    171 11 
171 "C5'" "C5'" C 0 1 Y N N 19.268 24.954 -2.109 -4.622 -0.703 0.000  "C5'" 171 12 
171 "C4'" "C4'" C 0 1 Y N N 18.853 24.589 -3.416 -4.787 0.670  -0.001 "C4'" 171 13 
171 "H3'" "H3'" H 0 1 N N N 19.534 23.958 -5.390 -3.816 2.574  -0.002 "H3'" 171 14 
171 "H2'" "H2'" H 0 1 N N N 21.958 23.966 -4.736 -1.549 1.615  0.004  "H2'" 171 15 
171 "H6'" "H6'" H 0 1 N N N 20.928 25.243 -0.728 -3.224 -2.320 0.001  "H6'" 171 16 
171 HN    HN    H 0 1 N N N 23.461 25.150 -3.038 -0.839 -1.924 0.001  HN    171 17 
171 H11   1H1   H 0 1 N N N 23.358 23.004 -3.485 0.196  0.549  0.889  H11   171 18 
171 H12   2H1   H 0 1 N N N 22.756 22.700 -1.682 0.196  0.547  -0.891 H12   171 19 
171 H21   1H2   H 0 1 N N N 25.227 23.070 -1.081 1.508  -1.557 -0.889 H21   171 20 
171 H22   2H2   H 0 1 N N N 25.609 23.191 -2.711 1.507  -1.555 0.891  H22   171 21 
171 HO    HO    H 0 1 N N N 23.268 20.840 -3.857 4.915  -0.282 0.001  HO    171 22 
171 "H5'" "H5'" H 0 1 N N N 18.520 25.229 -1.380 -5.487 -1.351 0.000  "H5'" 171 23 
171 "H4'" "H4'" H 0 1 N N N 17.804 24.582 -3.671 -5.781 1.093  -0.002 "H4'" 171 24 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
171 "C3'" "C2'" DOUB Y N 1  
171 "C3'" "C4'" SING Y N 2  
171 "C3'" "H3'" SING N N 3  
171 "C2'" "C1'" SING Y N 4  
171 "C2'" "H2'" SING N N 5  
171 "C1'" "C6'" DOUB Y N 6  
171 "C1'" N     SING N N 7  
171 "C6'" "C5'" SING Y N 8  
171 "C6'" "H6'" SING N N 9  
171 N     C1    SING N N 10 
171 N     HN    SING N N 11 
171 C1    C2    SING N N 12 
171 C1    H11   SING N N 13 
171 C1    H12   SING N N 14 
171 C2    S     SING N N 15 
171 C2    H21   SING N N 16 
171 C2    H22   SING N N 17 
171 S     O1    DOUB N N 18 
171 S     O2    DOUB N N 19 
171 S     O3    SING N N 20 
171 O3    HO    SING N N 21 
171 "C5'" "C4'" DOUB Y N 22 
171 "C5'" "H5'" SING N N 23 
171 "C4'" "H4'" SING N N 24 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
171 SMILES           ACDLabs              10.04 O=S(=O)(O)CCNc1ccccc1                                                                
171 InChI            InChI                1.02b InChI=1/C8H11NO3S/c10-13(11,12)7-6-9-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,10,11,12)/f/h10H 
171 InChIKey         InChI                1.02b IAVHKMVGTPXJIC-KZFATGLACY                                                            
171 SMILES_CANONICAL CACTVS               3.341 O[S](=O)(=O)CCNc1ccccc1                                                              
171 SMILES           CACTVS               3.341 O[S](=O)(=O)CCNc1ccccc1                                                              
171 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)NCCS(=O)(=O)O                                                              
171 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)NCCS(=O)(=O)O                                                              
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
171 "SYSTEMATIC NAME" ACDLabs              10.04 "2-(phenylamino)ethanesulfonic acid" 
171 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-phenylazanylethanesulfonic acid"  
# 
